Molecule ID: mol15055
SMILES: COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.05 | QSARToolbox | 1 » 0 |
| 6.61 | QSARToolbox | 1 » 0 |
| 7.67 | Datawarrior | 1 » 0 |
| 8.43 | Baltruschat ChEMBL | 1 » 0 |
| 8.90 | AttenGpKa training set | 1 » 0 |